MMsINC Database Search


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MMsINC code: MMs02676977

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(CNC(=O)CC)c1ccccc1

InChI:

InChI=1/C11H15NO2/c1-2-11(14)12-8-10(13)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3,(H,12,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9618 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.5376	SlogP: 1.3417	Reactive groups: 0

Topological Properties
Globularity: 0.0730838	Sterimol/B1: 2.45291	Sterimol/B2: 3.61132	Sterimol/B3: 3.6394
Sterimol/B4: 4.39408	Sterimol/L: 14.7576

Surface and Volume Properties
Accessible surface: 428.667	Positive charged surface: 273.113	Negative charged surface: 155.554	Volume: 198.5
Hydrophobic surface: 321.335	Hydrophilic surface: 107.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.